N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide

C29H32N2O3 — CID 110157026

IUPACN-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NC[C@]1(c2ccccc2)CC[C@H]2[C@H](CC1)O[C@H](c1ccccc1)C[C@@H]2O)c1ccccn1
InChIInChI=1S/C29H32N2O3/c32-25-19-27(21-9-3-1-4-10-21)34-26-15-17-29(16-14-23(25)26,22-11-5-2-6-12-22)20-31-28(33)24-13-7-8-18-30-24/h1-13,18,23,25-27,32H,14-17,19-20H2,(H,31,33)/t23-,25+,26+,27+,29+/m1/s1
InChIKeyKETJIFJOFDPJJL-BTLRSZHPSA-N
MW456.59 g/mol
LogP4.83
Rot. Bonds5

About N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide

N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide (PubChem CID 110157026) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide
PubChem CID110157026
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC NameN-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NC[C@]1(c2ccccc2)CC[C@H]2[C@H](CC1)O[C@H](c1ccccc1)C[C@@H]2O)c1ccccn1
InChIInChI=1S/C29H32N2O3/c32-25-19-27(21-9-3-1-4-10-21)34-26-15-17-29(16-14-23(25)26,22-11-5-2-6-12-22)20-31-28(33)24-13-7-8-18-30-24/h1-13,18,23,25-27,32H,14-17,19-20H2,(H,31,33)/t23-,25+,26+,27+,29+/m1/s1
InChIKeyKETJIFJOFDPJJL-BTLRSZHPSA-N
XLogP4.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide
CID 110147478
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]pyridine-2-carboxamide
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2-methoxy-N-[[1-phenyl-4-(pyridin-2-ylmethylamino)cyclohexyl]methyl]benzamide
CID 70829537
N-[[1-(dimethylamino)cyclopentyl]methyl]pyridine-2-carboxamide
CID 47108596
5-methyl-N-[(1-phenylcyclobutyl)methyl]pyrazine-2-carboxamide
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CID 130149634
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CID 4787654
1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
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(Z)-N-[(1-phenylcyclopropyl)methyl]-3-pyridin-2-ylprop-2-enamide
CID 98448468

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide (CID 110157026) is N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide is O=C(NC[C@]1(c2ccccc2)CC[C@H]2[C@H](CC1)O[C@H](c1ccccc1)C[C@@H]2O)c1ccccn1.
What is the InChIKey of N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide?
The InChIKey is KETJIFJOFDPJJL-BTLRSZHPSA-N. The full InChI is InChI=1S/C29H32N2O3/c32-25-19-27(21-9-3-1-4-10-21)34-26-15-17-29(16-14-23(25)26,22-11-5-2-6-12-22)20-31-28(33)24-13-7-8-18-30-24/h1-13,18,23,25-27,32H,14-17,19-20H2,(H,31,33)/t23-,25+,26+,27+,29+/m1/s1.
What are the key properties of N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide?
N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S,4aR,7R,9aS)-4-hydroxy-2,7-diphenyl-3,4,4a,5,6,8,9,9a-octahydro-2H-cyclohepta[b]pyran-7-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 110157026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).